CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107103 (7547)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey SHULEACXTONYPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.6232

PSA 37.3

MR 58.3395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.41962

PM7_Total_Energy_ev -2321.62913

PM7_Electronic_Energy_ev -13233.94278

PM7_Dipole_Debye 2.96904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 228.93

PM7_COSMO_Volue_cubic_ang 239.26

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 3.099609375

OPENEYE_Name (3-hydroxyphenyl)-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2cccc(c2)O

Canonical_SMILES Oc1cccc(c1)C(=O)c1ccccc1

InChI 1/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H

InChI_3D 1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(5,6)/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;0,3.7604,0;.866,4.2604,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;-2.1705,7.0214,0;

Duplicates CHEMBL107103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107103.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	SHULEACXTONYPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.6232
PSA	37.3
MR	58.3395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.41962
PM7_Total_Energy_ev	-2321.62913
PM7_Electronic_Energy_ev	-13233.94278
PM7_Dipole_Debye	2.96904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	228.93
PM7_COSMO_Volue_cubic_ang	239.26
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	3.099609375
OPENEYE_Name	(3-hydroxyphenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)O
Canonical_SMILES	Oc1cccc(c1)C(=O)c1ccccc1
InChI	1/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
InChI_3D	1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(5,6)/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;0,3.7604,0;.866,4.2604,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;-2.1705,7.0214,0;
Duplicates	CHEMBL107103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107103.sdf